Browsing by Subject CO2 methanation
Showing results 1 to 12 of 12
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Nov-2023 | co2 | Penas, Francesc | Gaussian; 16; EM64W-G16RevC.01 | Single point Minimum | - | 6-31G(D,P) | -188.582581112; Eh | |||
| 6-Nov-2023 | h2 | Penas, Francesc | Gaussian; 16; EM64W-G16RevC.01 | Single point Minimum | - | 6-31G(D,P) | -1.17853935735; Eh | |||
| 6-Nov-2023 | h2o | Penas, Francesc | Gaussian; 16; AS64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GEN | -76.4187335838; Eh | |||
| 6-Nov-2023 | Zr6cluster | Penas, Francesc | Gaussian; 16; AS64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -2396.49620907; Eh | |||
| 6-Nov-2023 | Zr6cluster_1oh | Penas, Francesc | Gaussian; 16; AS64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -2472.97922171; Eh | |||
| 6-Nov-2023 | Zr6cluster_2oh | Penas, Francesc | Gaussian; 16; AS64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -2549.44475007; Eh | |||
| 6-Nov-2023 | Zr6cluster_3oh | Penas, Francesc | Gaussian; 16; AS64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -2625.91497820; Eh | |||
| 6-Nov-2023 | Zr6cluster_4h2o_4oh | Penas, Francesc | Gaussian; 16; AS64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3008.23375861; Eh | |||
| 6-Nov-2023 | Zr6cluster_4oh | Penas, Francesc | Gaussian; 16; AS64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -2702.36307501; Eh | |||
| 6-Nov-2023 | Zr6cluster_4oh_ts | Penas, Francesc | Gaussian; 16; AS64L-G16RevC.02 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -2702.33995662; Eh | |||
| 6-Nov-2023 | Zr6cluster_co2 | Penas, Francesc | Gaussian; 16; AS64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -2585.11853643; Eh | |||
| 6-Nov-2023 | Zr6cluster_oh_h | Penas, Francesc | Gaussian; 16; AS64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -2397.65321047; Eh |